methyl 3-cyclohexylsulfinylpropanoate

C10H18O3S — CID 61301801

IUPACmethyl 3-cyclohexylsulfinylpropanoate
SMILESCOC(=O)CCS(=O)C1CCCCC1
InChIInChI=1S/C10H18O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyLTCANMDXUNBZQN-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.63
Rot. Bonds4

About methyl 3-cyclohexylsulfinylpropanoate

methyl 3-cyclohexylsulfinylpropanoate (PubChem CID 61301801) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-cyclohexylsulfinylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclohexylsulfinylpropanoate
PubChem CID61301801
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Namemethyl 3-cyclohexylsulfinylpropanoate
SMILESCOC(=O)CCS(=O)C1CCCCC1
InChIInChI=1S/C10H18O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyLTCANMDXUNBZQN-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexylsulfinylpropanoate?
The IUPAC name of methyl 3-cyclohexylsulfinylpropanoate (CID 61301801) is methyl 3-cyclohexylsulfinylpropanoate.
What is the SMILES notation for methyl 3-cyclohexylsulfinylpropanoate?
The canonical SMILES for methyl 3-cyclohexylsulfinylpropanoate is COC(=O)CCS(=O)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexylsulfinylpropanoate?
The InChIKey is LTCANMDXUNBZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-13-10(11)7-8-14(12)9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of methyl 3-cyclohexylsulfinylpropanoate?
methyl 3-cyclohexylsulfinylpropanoate has a molecular weight of 218.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexylsulfinylpropanoate is sourced from PubChem (CID 61301801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).